N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline

C20H27NS — CID 144520211

IUPACN-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline
SMILESC=C(/C=C/C(=C\C)/C(C)=C/SCC)Nc1ccc(C)c(C)c1
InChIInChI=1S/C20H27NS/c1-7-19(17(5)14-22-8-2)11-10-18(6)21-20-12-9-15(3)16(4)13-20/h7,9-14,21H,6,8H2,1-5H3/b11-10+,17-14+,19-7+
InChIKeyBGEZQCHBEMKKJY-DMQFEJAJSA-N
MW313.51 g/mol
LogP6.39
Rot. Bonds7

About N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline

N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline (PubChem CID 144520211) has the molecular formula C20H27NS and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline
PubChem CID144520211
Molecular FormulaC20H27NS
Molecular Weight313.51 g/mol
Exact Mass313.19
IUPAC NameN-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline
SMILESC=C(/C=C/C(=C\C)/C(C)=C/SCC)Nc1ccc(C)c(C)c1
InChIInChI=1S/C20H27NS/c1-7-19(17(5)14-22-8-2)11-10-18(6)21-20-12-9-15(3)16(4)13-20/h7,9-14,21H,6,8H2,1-5H3/b11-10+,17-14+,19-7+
InChIKeyBGEZQCHBEMKKJY-DMQFEJAJSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline with MolForge

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Launch Full Analysis

Related Compounds

N-but-1-en-2-yl-3,4-dimethylaniline
CID 142248146
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N-but-1-en-2-yl-3-ethyl-4-methylaniline
CID 155049153
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
3-(3,4-dimethylanilino)-1-(4-methylphenyl)but-3-en-1-one
CID 2290990
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
(E)-2-methyl-N-(3-methyl-4-propylphenyl)but-2-enamide
CID 142913315
4-(3,4-dimethylanilino)-3-methyl-4-oxobut-2-enoate
CID 7157944
2-(4-bromophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 2268328
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline?
The IUPAC name of N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline (CID 144520211) is N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline.
What is the SMILES notation for N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline?
The canonical SMILES for N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline is C=C(/C=C/C(=C\C)/C(C)=C/SCC)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline?
The InChIKey is BGEZQCHBEMKKJY-DMQFEJAJSA-N. The full InChI is InChI=1S/C20H27NS/c1-7-19(17(5)14-22-8-2)11-10-18(6)21-20-12-9-15(3)16(4)13-20/h7,9-14,21H,6,8H2,1-5H3/b11-10+,17-14+,19-7+.
What are the key properties of N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline?
N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline has a molecular weight of 313.51 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-[(E)-1-ethylsulfanylprop-1-en-2-yl]hepta-1,3,5-trien-2-yl]-3,4-dimethylaniline is sourced from PubChem (CID 144520211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).